The microwave spectrum of phenylpropiolic acid

Zunwu Zhou; Aaron M. Pejlovas; Wei Lin; Stephen G. Kukolich

doi:10.1016/j.jms.2018.06.002

The microwave spectrum of phenylpropiolic acid

Zunwu Zhou, Aaron M. Pejlovas, Wei Lin, Stephen G. Kukolich

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

The microwave spectrum for phenylpropiolic acid was measured in the 4.8–10 GHz frequency range using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. 34 a-type and 11 b-type rotational transitions were measured and assigned for the most abundant isotopologue. Based on the measured transitions, the rotational constants were determined to be A = 3859.823(33) MHz, B = 443.54379(10) MHz, and C = 398.09128(13) MHz. The centrifugal distortion constants were determined to be D_J = 0.00286(66) kHz and D_JK = 0.1030(82) kHz. DFT(B3LYP) and MP2 calculations were performed with aug-cc-pVTZ basis set and the calculated rotational constants compare well with experimentally determined values.

Original language	English (US)
Pages (from-to)	1-3
Number of pages	3
Journal	Journal of Molecular Spectroscopy
Volume	351
DOIs	https://doi.org/10.1016/j.jms.2018.06.002
State	Published - Sep 2018

Keywords

Microwave spectroscopy
Molecular structure calculations
Rotational constants

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Spectroscopy
Physical and Theoretical Chemistry

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10.1016/j.jms.2018.06.002

Cite this

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title = "The microwave spectrum of phenylpropiolic acid",

abstract = "The microwave spectrum for phenylpropiolic acid was measured in the 4.8–10 GHz frequency range using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. 34 a-type and 11 b-type rotational transitions were measured and assigned for the most abundant isotopologue. Based on the measured transitions, the rotational constants were determined to be A = 3859.823(33) MHz, B = 443.54379(10) MHz, and C = 398.09128(13) MHz. The centrifugal distortion constants were determined to be DJ = 0.00286(66) kHz and DJK = 0.1030(82) kHz. DFT(B3LYP) and MP2 calculations were performed with aug-cc-pVTZ basis set and the calculated rotational constants compare well with experimentally determined values.",

keywords = "Microwave spectroscopy, Molecular structure calculations, Rotational constants",

author = "Zunwu Zhou and Pejlovas, {Aaron M.} and Wei Lin and Kukolich, {Stephen G.}",

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doi = "10.1016/j.jms.2018.06.002",

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journal = "Journal of Molecular Spectroscopy",

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T1 - The microwave spectrum of phenylpropiolic acid

AU - Zhou, Zunwu

AU - Pejlovas, Aaron M.

AU - Lin, Wei

AU - Kukolich, Stephen G.

PY - 2018/9

Y1 - 2018/9

N2 - The microwave spectrum for phenylpropiolic acid was measured in the 4.8–10 GHz frequency range using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. 34 a-type and 11 b-type rotational transitions were measured and assigned for the most abundant isotopologue. Based on the measured transitions, the rotational constants were determined to be A = 3859.823(33) MHz, B = 443.54379(10) MHz, and C = 398.09128(13) MHz. The centrifugal distortion constants were determined to be DJ = 0.00286(66) kHz and DJK = 0.1030(82) kHz. DFT(B3LYP) and MP2 calculations were performed with aug-cc-pVTZ basis set and the calculated rotational constants compare well with experimentally determined values.

AB - The microwave spectrum for phenylpropiolic acid was measured in the 4.8–10 GHz frequency range using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. 34 a-type and 11 b-type rotational transitions were measured and assigned for the most abundant isotopologue. Based on the measured transitions, the rotational constants were determined to be A = 3859.823(33) MHz, B = 443.54379(10) MHz, and C = 398.09128(13) MHz. The centrifugal distortion constants were determined to be DJ = 0.00286(66) kHz and DJK = 0.1030(82) kHz. DFT(B3LYP) and MP2 calculations were performed with aug-cc-pVTZ basis set and the calculated rotational constants compare well with experimentally determined values.

KW - Microwave spectroscopy

KW - Molecular structure calculations

KW - Rotational constants

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JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

ER -

The microwave spectrum of phenylpropiolic acid

Abstract

Keywords

ASJC Scopus subject areas

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